CID 22041346

1-isothiocyanato-3-(propan-2-yl)benzene

Structural Information

Molecular Formula

C₁₀H₁₁NS

SMILES

CC(C)C1=CC(=CC=C1)N=C=S

InChI

InChI=1S/C10H11NS/c1-8(2)9-4-3-5-10(6-9)11-7-12/h3-6,8H,1-2H3

InChIKey

DEJVUVMZSJGRSF-UHFFFAOYSA-N

Compound name

1-isothiocyanato-3-propan-2-ylbenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 36
Patents: 177.06122 Da
Monoisotopic Mass: 4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	178.06850	136.1
[M+Na]+	200.05044	144.2
[M-H]-	176.05394	141.5
[M+NH4]+	195.09504	157.4
[M+K]+	216.02438	141.1
[M+H-H2O]+	160.05848	130.0
[M+HCOO]-	222.05942	156.8
[M+CH3COO]-	236.07507	185.2
[M+Na-2H]-	198.03589	139.4
[M]+	177.06067	137.9
[M]-	177.06177	137.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe